Subject: Re: CCL:software for IR plots

From: David Gallagher <[email-masked]>
Date: Wed, 16 Jan 2002 21:38:13 -0800

"CAChe" automatically plots IR spectra from semiempirical (MOPAC) and 
Density Functional (DGAUSS) calculations. The peak widths (i.e. resolution) 
are user definable. You can get a free evaluation copy from 
www.cachesoftware.com.

David Gallagher

At 03:58 PM 1/16/2002 -0500, WANG, YIXUAN wrote:

>Dear All,
>
>     Based on the QC frequency analysis results, I am thinking to make plots
>of IR intensity against
>frequency, like experimental curves rather than scatted lines of Guassview.
>Dose anybody know such
>kind of programs? Thanks.
>
>------------------
>Yixuan   Wang
>Department of Chemical Engineering
>University of South Carolina, SC 29208
>
>
>
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---

From: "William F. Polik" <[email-masked]>
Date: Thu, 17 Jan 2002 09:03:13 -0800

At 12:58 PM 1/16/02, Yixuan Wang <[email-masked]> wrote:
>of IR intensity against frequency, like experimental curves rather than 
>scatted lines of Guassview. Dose anybody know such kind of programs? Thanks.

WebMO produces IR plots from the output of Gaussian, MOPAC, or GAMESS.

You can either run a "Vibrational Frequencies" job within WebMO, or you can 
import pre-existing outfile files that contain vibrational frequency 
information.

To test the WebMO import facility, visit the WebMO Working Demo at
      http://pople.chem.hope.edu/~webmo/cgi-bin/login.cgi
Login with Username = "guest" and Password = "guest" (no quotes).  At the 
Job Manager screen , click "Import Job".  Fill in a Job Name, select the 
job type (Gaussian, MOPAC, GAMESS), and browse to the Local Output 
File.  Clicking the "Import Job" button will then automagically upload your 
output file to the server, process it, and extract all useful information, 
including an IR spectrum.

Will Polik
[email-masked]